2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde

C10H13NO3 — CID 20598480

IUPAC2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
SMILESCNCC(O)c1ccc(O)c(C=O)c1
InChIInChI=1S/C10H13NO3/c1-11-5-10(14)7-2-3-9(13)8(4-7)6-12/h2-4,6,10-11,13-14H,5H2,1H3
InChIKeyNFYHTXPBXVMGHO-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.46
Rot. Bonds4

About 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde

2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde (PubChem CID 20598480) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
PubChem CID20598480
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
SMILESCNCC(O)c1ccc(O)c(C=O)c1
InChIInChI=1S/C10H13NO3/c1-11-5-10(14)7-2-3-9(13)8(4-7)6-12/h2-4,6,10-11,13-14H,5H2,1H3
InChIKeyNFYHTXPBXVMGHO-UHFFFAOYSA-N
XLogP0.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 82400506
N-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 22161897
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
5-[1-(diethylamino)ethyl]-2-hydroxybenzaldehyde
CID 105477801

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
The IUPAC name of 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde (CID 20598480) is 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde is CNCC(O)c1ccc(O)c(C=O)c1.
What is the InChIKey of 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
The InChIKey is NFYHTXPBXVMGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-5-10(14)7-2-3-9(13)8(4-7)6-12/h2-4,6,10-11,13-14H,5H2,1H3.
What are the key properties of 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde has a molecular weight of 195.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde is sourced from PubChem (CID 20598480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).